Molecule card · MolClass #92317

AZM314

AZM314: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92317
InChIKey: JMCBXQUHXRJEAX-UHFFFAOYSA-N
Canonical SMILES: CC1CCC(CC1)CC(=O)Nc3cccc2ncccc23
Standard InChI: InChI=1S/C18H22N2O/c1-13-7-9-14(10-8-13)12-18(21)20-17-6-2-5-16-15(17)4-3-11-19-16/h2-6,11,13-14H,7-10,12H2,1H3,(H,20,21)
Stored Murcko scaffold: n1cccc2c1cccc2N[CH]CC3CCCCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

AZM366#92368

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.584; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM314